2-{[(2-hydroxy-4-methylphenyl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 432178
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c12n(nc(c1)CNC(=O)c1c(cc(cc1)C)O)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C19H25N5O3/c1-13-5-6-16(17(25)9-13)18(26)20-11-14-10-15-12-23(19(27)22(2)3)7-4-8-24(15)21-14/h5-6,9-10,25H,4,7-8,11-12H2,1-3H3,(H,20,26)
• InChIKey: YJBQGYFVPJFDJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-hydroxy-4-methylphenyl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC Traditional name: 2-{[(2-hydroxy-4-methylphenyl)formamido]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: 2-{[(2-hydroxy-4-methylbenzoyl)amino]methyl}-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.290931
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2310312
• LogD (pH = 7.4): 1.1796294
• Log P: 1.2317569
• Molar Refractivity: 114.1069 cm^3
• Polarizability: 38.316044 Å^3
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.64
• LOG S: -2.73
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 3